4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-phenyl-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 850613
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CCC)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H23N3O3/c1-3-12-25(15-16-8-7-11-18(13-16)28-2)22(27)19-14-23-20(24-21(19)26)17-9-5-4-6-10-17/h4-11,13-14H,3,12,15H2,1-2H3,(H,23,24,26)
• InChIKey: FFRYBXFSZHHXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-phenyl-N-propylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-phenyl-N-propylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(3-methoxybenzyl)-2-phenyl-N-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.779315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0165796
• LogD (pH = 7.4): 5.016407
• Log P: 5.016583
• 摩尔折射率: 119.648 cm^3
• 极化性: 41.733917 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.76
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7